MMsINC Database Search


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MMsINC code: MMs01851563

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(-n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2cc(ccc2)C)cc1

InChI:

InChI=1/C21H18ClN3O2/c1-13-5-4-6-14(11-13)19-18-17(23(2)21(27)24(3)20(18)26)12-25(19)16-9-7-15(22)8-10-16/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2276 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.4904	SlogP: 4.74792	Reactive groups: 0

Topological Properties
Globularity: 0.0811327	Sterimol/B1: 2.45856	Sterimol/B2: 3.59002	Sterimol/B3: 5.01434
Sterimol/B4: 7.68243	Sterimol/L: 14.835

Surface and Volume Properties
Accessible surface: 600.342	Positive charged surface: 357.852	Negative charged surface: 242.49	Volume: 352.375
Hydrophobic surface: 525.807	Hydrophilic surface: 74.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.